1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone

C18H25N5O3 — CID 129335291

IUPAC1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone
SMILESCc1nc(CN(C)[C@H]2CCCN(C(=O)COc3cccnc3)CC2)no1
InChIInChI=1S/C18H25N5O3/c1-14-20-17(21-26-14)12-22(2)15-5-4-9-23(10-7-15)18(24)13-25-16-6-3-8-19-11-16/h3,6,8,11,15H,4-5,7,9-10,12-13H2,1-2H3/t15-/m0/s1
InChIKeyIIOPAPOAPYTAHZ-HNNXBMFYSA-N
MW359.43 g/mol
LogP1.66
Rot. Bonds6

About 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone

1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone (PubChem CID 129335291) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone.

Molecular Properties

Compound Name1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone
PubChem CID129335291
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone
SMILESCc1nc(CN(C)[C@H]2CCCN(C(=O)COc3cccnc3)CC2)no1
InChIInChI=1S/C18H25N5O3/c1-14-20-17(21-26-14)12-22(2)15-5-4-9-23(10-7-15)18(24)13-25-16-6-3-8-19-11-16/h3,6,8,11,15H,4-5,7,9-10,12-13H2,1-2H3/t15-/m0/s1
InChIKeyIIOPAPOAPYTAHZ-HNNXBMFYSA-N
XLogP1.66
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 129336443
1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(4-methylphenyl)ethanone
CID 129343921
1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
CID 129339995
1-[(4R)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
CID 129339996
3,4-dihydro-2H-pyran-5-yl-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone
CID 129343315
1-[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-4-methylsulfanylbutan-1-one
CID 128998626
(2S)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one
CID 129330561
(2R)-2-(cyclopropylmethoxy)-1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]propan-1-one
CID 129330562
(5-ethyl-1H-pyrazol-3-yl)-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]methanone
CID 129338021
(4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide
CID 129338736
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-pyridin-3-yloxyethanone
CID 90564032
1-[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-3-yloxyethanone
CID 110116795

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone?
The IUPAC name of 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone (CID 129335291) is 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone.
What is the SMILES notation for 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone?
The canonical SMILES for 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone is Cc1nc(CN(C)[C@H]2CCCN(C(=O)COc3cccnc3)CC2)no1.
What is the InChIKey of 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone?
The InChIKey is IIOPAPOAPYTAHZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-14-20-17(21-26-14)12-22(2)15-5-4-9-23(10-7-15)18(24)13-25-16-6-3-8-19-11-16/h3,6,8,11,15H,4-5,7,9-10,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone?
1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone has a molecular weight of 359.43 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-pyridin-3-yloxyethanone is sourced from PubChem (CID 129335291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).